Crystallography Open Database

Information card for entry 7035473

Preview

Coordinates	7035473.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Al6.9 Ba8 Si39.1
Calculated formula	Al6.9 Ba8 Si39.1
Title of publication	Distribution of Al atoms in the clathrate-I phase Ba8AlxSi46-x at x = 6.9.
Authors of publication	Bobnar, Matej; Böhme, Bodo; Wedel, Michael; Burkhardt, Ulrich; Ormeci, Alim; Prots, Yurii; Drathen, Christina; Liang, Ying; Nguyen, Hong Duong; Baitinger, Michael; Grin, Yuri
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	28
Pages of publication	12680 - 12687
a	10.4645 ± 0.0002 Å
b	10.4645 ± 0.0002 Å
c	10.4645 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1145.92 ± 0.04 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 K
Number of distinct elements	3
Space group number	223
Hermann-Mauguin space group symbol	P m -3 n
Hall space group symbol	-P 4n 2 3
Residual factor for all reflections	0.0384
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for all reflections	0.0692
Weighted residual factors for all reflections included in the refinement	0.0677
Goodness-of-fit parameter for all reflections included in the refinement	3.05
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176429 (current)	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary.	7035473.cif
143702	2015-07-11	cif/ Updating files of 7035473 Original log message: Adding full bibliography for 7035473.cif.	7035473.cif
139385	2015-06-19	cif/ Adding structures of 7035473 via cif-deposit CGI script.	7035473.cif